2-[2-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-methyliodanuidylacetamide

C22H23IN5O3- — CID 171638163

IUPAC2-[2-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-methyliodanuidylacetamide
SMILESC[I-]NC(=O)COc1ccccc1Cn1cnc2c(N)cc(-c3c(C)noc3C)cc21
InChIInChI=1S/C22H23IN5O3/c1-13-21(14(2)31-27-13)16-8-17(24)22-18(9-16)28(12-25-22)10-15-6-4-5-7-19(15)30-11-20(29)26-23-3/h4-9,12H,10-11,24H2,1-3H3,(H,26,29)/q-1
InChIKeyXZDPYGYZISKPOT-UHFFFAOYSA-N
MW532.36 g/mol
LogP0.07
Rot. Bonds7

About 2-[2-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-methyliodanuidylacetamide

2-[2-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-methyliodanuidylacetamide (PubChem CID 171638163) has the molecular formula C22H23IN5O3- and a molecular weight of 532.36 g/mol. Its IUPAC name is 2-[2-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-methyliodanuidylacetamide.

Molecular Properties

Compound Name2-[2-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-methyliodanuidylacetamide
PubChem CID171638163
Molecular FormulaC22H23IN5O3-
Molecular Weight532.36 g/mol
Exact Mass532.09
IUPAC Name2-[2-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-methyliodanuidylacetamide
SMILESC[I-]NC(=O)COc1ccccc1Cn1cnc2c(N)cc(-c3c(C)noc3C)cc21
InChIInChI=1S/C22H23IN5O3/c1-13-21(14(2)31-27-13)16-8-17(24)22-18(9-16)28(12-25-22)10-15-6-4-5-7-19(15)30-11-20(29)26-23-3/h4-9,12H,10-11,24H2,1-3H3,(H,26,29)/q-1
InChIKeyXZDPYGYZISKPOT-UHFFFAOYSA-N
XLogP0.07
TPSA108.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.36
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 2-[2-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-methyliodanuidylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-methyliodanuidylacetamide?
The IUPAC name of 2-[2-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-methyliodanuidylacetamide (CID 171638163) is 2-[2-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-methyliodanuidylacetamide.
What is the SMILES notation for 2-[2-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-methyliodanuidylacetamide?
The canonical SMILES for 2-[2-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-methyliodanuidylacetamide is C[I-]NC(=O)COc1ccccc1Cn1cnc2c(N)cc(-c3c(C)noc3C)cc21.
What is the InChIKey of 2-[2-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-methyliodanuidylacetamide?
The InChIKey is XZDPYGYZISKPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23IN5O3/c1-13-21(14(2)31-27-13)16-8-17(24)22-18(9-16)28(12-25-22)10-15-6-4-5-7-19(15)30-11-20(29)26-23-3/h4-9,12H,10-11,24H2,1-3H3,(H,26,29)/q-1.
What are the key properties of 2-[2-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-methyliodanuidylacetamide?
2-[2-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-methyliodanuidylacetamide has a molecular weight of 532.36 g/mol, XLogP of 0.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-methyliodanuidylacetamide is sourced from PubChem (CID 171638163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).